[2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate

C19H17N5O7S — CID 101103564

IUPAC[2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(C)nc(Nc3c(C)cccc3[N+](=O)[O-])c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17N5O7S/c1-11-7-9-14(10-8-11)32(29,30)31-19-17(24(27)28)18(20-13(3)21-19)22-16-12(2)5-4-6-15(16)23(25)26/h4-10H,1-3H3,(H,20,21,22)
InChIKeyARVZHQUDNHNISQ-UHFFFAOYSA-N
MW459.44 g/mol
LogP3.73
Rot. Bonds7

About [2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate

[2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate (PubChem CID 101103564) has the molecular formula C19H17N5O7S and a molecular weight of 459.44 g/mol. Its IUPAC name is [2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate
PubChem CID101103564
Molecular FormulaC19H17N5O7S
Molecular Weight459.44 g/mol
Exact Mass459.08
IUPAC Name[2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(C)nc(Nc3c(C)cccc3[N+](=O)[O-])c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17N5O7S/c1-11-7-9-14(10-8-11)32(29,30)31-19-17(24(27)28)18(20-13(3)21-19)22-16-12(2)5-4-6-15(16)23(25)26/h4-10H,1-3H3,(H,20,21,22)
InChIKeyARVZHQUDNHNISQ-UHFFFAOYSA-N
XLogP3.73
TPSA167.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-methyl-N-(2-methyl-6-nitrophenyl)pyrazin-2-amine
CID 170960308
N-bromo-2-methyl-6-nitroaniline
CID 140553007
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
N-(2-ethenyl-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 178015198
5-methoxy-6-methyl-N-(2-methyl-6-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 14155332
7-bromo-N-(2-methyl-6-nitrophenyl)thieno[3,2-d]pyrimidin-4-amine
CID 134540277
(4-methyl-2-nitrophenyl) naphthalene-2-sulfonate
CID 26528430
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 78918366
5-[(2-chloro-5-methylphenyl)methoxy]-N-(2-methyl-6-nitrophenyl)pyridin-2-amine;ethane;formamide
CID 142330726

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate (CID 101103564) is [2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2nc(C)nc(Nc3c(C)cccc3[N+](=O)[O-])c2[N+](=O)[O-])cc1.
What is the InChIKey of [2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is ARVZHQUDNHNISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O7S/c1-11-7-9-14(10-8-11)32(29,30)31-19-17(24(27)28)18(20-13(3)21-19)22-16-12(2)5-4-6-15(16)23(25)26/h4-10H,1-3H3,(H,20,21,22).
What are the key properties of [2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate?
[2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 459.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101103564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).